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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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MAINT: Perform a more thorough reseting of the .hdf5 status #192

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Perform a more thorough reseting of the .hdf5 file if it ever get stucks in an invalid status. A RuntimeError will now also be raised if this fails.

codecov[bot] commented 3 years ago

Codecov Report

Merging #192 (3697665) into master (038a11d) will decrease coverage by 0.11%. The diff coverage is 28.57%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #192      +/-   ##
==========================================
- Coverage   75.65%   75.54%   -0.12%     
==========================================
  Files          55       55              
  Lines        5784     5790       +6     
  Branches      975      976       +1     
==========================================
- Hits         4376     4374       -2     
- Misses       1162     1169       +7     
- Partials      246      247       +1
Impacted Files Coverage Δ
FOX/armc/armc.py 87.60% <0.00%> (ø)
FOX/io/hdf5_utils.py 79.20% <33.33%> (-1.17%) :arrow_down:
FOX/armc/armc_pt.py 85.00% <0.00%> (-2.50%) :arrow_down:

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